6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one

C19H16N2O4 — CID 5324023

IUPAC6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
SMILESO=C1OCCC12CC(c1ccccc1)=NC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c22-18-19(10-11-25-18)12-16(13-4-2-1-3-5-13)20-17(19)14-6-8-15(9-7-14)21(23)24/h1-9,17H,10-12H2
InChIKeyXRNYOSSSBMWTAW-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.46
Rot. Bonds3

About 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one

6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one (PubChem CID 5324023) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one.

Molecular Properties

Compound Name6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
PubChem CID5324023
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
SMILESO=C1OCCC12CC(c1ccccc1)=NC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c22-18-19(10-11-25-18)12-16(13-4-2-1-3-5-13)20-17(19)14-6-8-15(9-7-14)21(23)24/h1-9,17H,10-12H2
InChIKeyXRNYOSSSBMWTAW-UHFFFAOYSA-N
XLogP3.46
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
(5R)-3-(4-nitrophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480736
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
CID 12540831
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(1S,2R,6R,8R,9R,12S,13R)-13-(4-nitrophenyl)-15-phenyl-7-oxa-14-azapentacyclo[6.5.3.19,12.01,8.02,6]heptadeca-4,10,14-triene
CID 101174849
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)
CID 139092664
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one?
The IUPAC name of 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one (CID 5324023) is 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one.
What is the SMILES notation for 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one?
The canonical SMILES for 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one is O=C1OCCC12CC(c1ccccc1)=NC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one?
The InChIKey is XRNYOSSSBMWTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18-19(10-11-25-18)12-16(13-4-2-1-3-5-13)20-17(19)14-6-8-15(9-7-14)21(23)24/h1-9,17H,10-12H2.
What are the key properties of 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one?
6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one is sourced from PubChem (CID 5324023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).